| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@H]4CC[NH+]3C[C@@H]4C=C)OC(=O)c5ccc(=O)oc5 |
| Molar mass | 447.192 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95874 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.535511 |
| InChI | InChI=1/C26H27N2O5/c1-3-16-14-28-11-9-17(16)12-23(28)25(33-26(30)18-4-7-24(29)32-15-18)20-8-10-27-22-6-5-19(31-2)13-21(20)22/h3-8,10,13,15-17,23,25,28H,1,9,11-12,14H2,2H3/t16-,17+,23+,25-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1482.747566 |
| Input SMILES | C=C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)OC(=O)c1ccc(=O)oc1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H27N2O5/c1-3-16-14-28-11-9-17(16)12-23(28)25(33-26(30)18-4-7-24(29)32-15-18)20-8-10-27-22-6-5-19(31-2)13-21(20)22/h3-8,10,13,15-17,23,25,28H,1,9,11-12,14H2,2H3/t16-,17+,23+,25-/m0/s1 |
| Total Energy | -1482.721166 |
| Entropy | 2.923830D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1482.720222 |
| Standard InChI Key | InChIKey=ZXIKYFHMRUEGNI-LDMDHORASA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2[N][CH][CH][C]([C]2[CH]1)[C@H](OC(=O)C3=COC(=O)C=C3)[C@H]4C[C@H]5CC[N@@H]4C[C@@H]5C=C |
| SMILES | C=C[C@H]1C[N@H]2CC[C@@H]1C[C@@H]2[C@H]([C]1[CH][CH][N][C]2[C]1[CH][C]([CH][CH]2)OC)OC(=O)c1ccc(=O)oc1 |
| Gibbs energy | -1482.807396 |
| Thermal correction to Energy | 0.561912 |
| Thermal correction to Enthalpy | 0.562856 |
| Thermal correction to Gibbs energy | 0.475681 |
